Compound Detail
CHEMBL4170198
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Basic Information
| ChEMBL ID | CHEMBL4170198 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWCLIIDYSGNTQD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
2.83
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.3 | 8.2 | 5.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.96 | 7.905 | 11.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... | 36351184 |
| Histone deacetylase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human recombinant HDAC1 incubated for 90 mins using fluorogenic su... | 30118224 |
| Histone deacetylase 6 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... | 36351184 |
| Histone deacetylase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic su... | 30118224 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30118224 | 10.1021/acs.jmedchem.8b01013 | Histone deacetylase 1 | 1 |
| 30118224 | 10.1021/acs.jmedchem.8b01013 | Histone deacetylase 6 | 1 |
| 30118224 | 10.1021/acs.jmedchem.8b01013 | Unchecked | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 1 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 6 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine